openff.interchange.components.smirnoff.SMIRNOFFElectrostaticsHandler

pydantic model openff.interchange.components.smirnoff.SMIRNOFFElectrostaticsHandler[source]

Bases: _SMIRNOFFNonbondedHandler

A handler which stores any electrostatic parameters applied to a topology.

This handler is responsible for grouping together

global settings for the electrostatic interactions such as the cutoff distance and the intramolecular scale factors.
partial charges which have been assigned by a ToolkitAM1BCC, LibraryCharges, or a ChargeIncrementModel parameter handler.
charge corrections applied by a SMIRNOFFChargeIncrementHandler.

rather than having each in their own handler.

Fields

exception_potential (Literal['Coulomb'])
expression (Literal['coul'])
nonperiodic_potential (Literal['Coulomb', 'cutoff', 'no-cutoff'])
periodic_potential (Literal['Ewald3D-ConductingBoundary', 'cutoff', 'no-cutoff'])
type (Literal['Electrostatics'])

field type: Literal['Electrostatics'] = 'Electrostatics'

field expression: Literal['coul'] = 'coul'

field periodic_potential: Literal['Ewald3D-ConductingBoundary', 'cutoff', 'no-cutoff'] = 'Ewald3D-ConductingBoundary'

field nonperiodic_potential: Literal['Coulomb', 'cutoff', 'no-cutoff'] = 'Coulomb'

field exception_potential: Literal['Coulomb'] = 'Coulomb'

classmethod allowed_parameter_handlers()[source]: Return a list of allowed types of ParameterHandler classes.

classmethod supported_parameters()[source]: Return a list of supported parameter attribute names.

property charges: Dict[Union[TopologyKey, VirtualSiteKey], Quantity]: Get the total partial charge on each atom, excluding virtual sites.

property charges_with_virtual_sites: Dict[Union[TopologyKey, VirtualSiteKey], Quantity]: Get the total partial charge on each atom, including virtual sites.

get_charges(include_virtual_sites=False) → Dict[Union[TopologyKey, VirtualSiteKey], Quantity][source]: Get the total partial charge on each atom or particle.

classmethod parameter_handler_precedence() → List[str][source]: Return the order in which parameter handlers take precedence when computing charges.

store_matches(parameter_handler: Union[ElectrostaticsHandlerType, List[ElectrostaticsHandlerType]], topology: Topology, charge_from_molecules=None, allow_nonintegral_charges: bool = False) → None[source]: Populate self.slot_map with key-val pairs of slots and unique potential identifiers.

store_potentials(parameter_handler: Union[ElectrostaticsHandlerType, List[ElectrostaticsHandlerType]]) → None[source]: Populate self.potentials with key-val pairs of [TopologyKey, PotentialKey].